REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2drm_1_D DATA FIRST_RESID 2 DATA SEQUENCE GPGIQVKALY DYDAQTGDEL TFKEGDTIIV HQKDPAGWWE GELNGKRGWV DATA SEQUENCE PANYVQDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.913 174.900 0.022 0.000 0.946 2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 P HA 0.367 nan 4.420 nan 0.000 0.231 3 P C 0.837 178.224 177.300 0.144 0.000 1.168 3 P CA 1.459 64.627 63.100 0.113 0.000 0.779 3 P CB 0.552 32.337 31.700 0.142 0.000 0.844 4 G N 0.536 109.352 108.800 0.027 0.000 2.362 4 G HA2 0.247 4.207 3.960 0.000 0.000 0.288 4 G HA3 0.247 4.207 3.960 0.000 0.000 0.288 4 G C -1.284 173.574 174.900 -0.070 0.000 1.305 4 G CA -0.514 44.567 45.100 -0.031 0.000 0.910 4 G HN 0.316 nan 8.290 nan 0.000 0.518 5 I N -1.883 118.628 120.570 -0.099 0.000 2.577 5 I HA 0.701 4.871 4.170 0.000 0.000 0.300 5 I C 0.081 176.147 176.117 -0.086 0.000 0.990 5 I CA -0.864 60.385 61.300 -0.084 0.000 1.283 5 I CB 1.313 39.260 38.000 -0.089 0.000 1.411 5 I HN 0.495 nan 8.210 nan 0.000 0.515 6 Q N 3.948 123.711 119.800 -0.061 0.000 2.256 6 Q HA 0.552 4.892 4.340 0.000 0.000 0.254 6 Q C -0.642 175.335 176.000 -0.038 0.000 0.916 6 Q CA -0.752 55.018 55.803 -0.055 0.000 0.932 6 Q CB 2.282 30.994 28.738 -0.042 0.000 1.207 6 Q HN 0.700 nan 8.270 nan 0.000 0.426 7 V N -2.247 117.643 119.914 -0.040 0.000 3.001 7 V HA 0.937 5.057 4.120 0.000 0.000 0.314 7 V C -0.790 175.270 176.094 -0.057 0.000 1.099 7 V CA -0.991 61.295 62.300 -0.025 0.000 0.989 7 V CB 1.406 33.244 31.823 0.024 0.000 1.040 7 V HN 0.686 nan 8.190 nan 0.000 0.434 8 K N 1.513 121.877 120.400 -0.059 0.000 2.182 8 K HA 0.928 5.248 4.320 0.000 0.000 0.262 8 K C 0.091 176.628 176.600 -0.106 0.000 0.957 8 K CA -0.452 55.790 56.287 -0.075 0.000 0.842 8 K CB 1.436 33.900 32.500 -0.059 0.000 1.099 8 K HN 2.218 nan 8.250 nan 0.000 0.438 9 A N 2.064 124.814 122.820 -0.117 0.000 2.454 9 A HA 0.469 4.789 4.320 0.000 0.000 0.260 9 A C 1.012 178.550 177.584 -0.075 0.000 1.106 9 A CA -0.363 51.626 52.037 -0.080 0.000 0.780 9 A CB -0.239 18.782 19.000 0.034 0.000 1.044 9 A HN 0.831 nan 8.150 nan 0.000 0.498 10 L N 1.534 122.617 121.223 -0.234 0.000 2.375 10 L HA 0.118 4.458 4.340 0.000 0.000 0.215 10 L C -0.358 176.035 176.870 -0.794 0.000 1.108 10 L CA 0.634 55.093 54.840 -0.635 0.000 0.830 10 L CB -0.350 41.061 42.059 -1.080 0.000 0.959 10 L HN 0.790 nan 8.230 nan 0.000 0.457 11 Y N -2.348 118.024 120.300 0.119 0.000 2.615 11 Y HA 0.359 4.910 4.550 0.000 0.000 0.341 11 Y C -0.527 175.562 175.900 0.316 0.000 1.089 11 Y CA -1.927 56.239 58.100 0.109 0.000 1.049 11 Y CB 0.543 38.920 38.460 -0.138 0.000 1.296 11 Y HN -0.231 nan 8.280 nan 0.000 0.470 12 D N 0.859 121.476 120.400 0.362 0.000 2.414 12 D HA 0.104 4.744 4.640 0.000 0.000 0.242 12 D C -1.272 175.153 176.300 0.208 0.000 1.129 12 D CA 0.644 54.776 54.000 0.220 0.000 0.885 12 D CB 0.553 41.422 40.800 0.115 0.000 1.198 12 D HN 0.490 nan 8.370 nan 0.000 0.437 13 Y N 1.186 121.250 120.300 -0.393 0.000 2.386 13 Y HA 0.218 4.768 4.550 0.000 0.000 0.334 13 Y C -1.440 174.192 175.900 -0.447 0.000 1.002 13 Y CA -0.953 56.836 58.100 -0.518 0.000 1.068 13 Y CB 1.513 39.345 38.460 -1.047 0.000 1.203 13 Y HN 0.151 nan 8.280 nan 0.000 0.443 14 D N 5.096 124.911 120.400 -0.975 0.000 2.349 14 D HA 0.444 5.085 4.640 0.000 0.000 0.232 14 D C -0.407 175.373 176.300 -0.866 0.000 1.071 14 D CA -0.134 53.471 54.000 -0.658 0.000 0.832 14 D CB 1.725 42.303 40.800 -0.371 0.000 1.086 14 D HN 0.797 nan 8.370 nan 0.000 0.504 15 A N 2.600 125.168 122.820 -0.419 0.000 2.584 15 A HA -0.050 4.271 4.320 0.000 0.000 0.239 15 A C 1.071 178.572 177.584 -0.139 0.000 1.043 15 A CA 0.405 52.367 52.037 -0.126 0.000 0.756 15 A CB 0.392 19.421 19.000 0.048 0.000 0.963 15 A HN 0.412 nan 8.150 nan 0.000 0.511 16 Q N 0.513 120.286 119.800 -0.045 0.000 2.378 16 Q HA 0.095 4.435 4.340 0.000 0.000 0.229 16 Q C 0.856 176.840 176.000 -0.027 0.000 0.882 16 Q CA 1.407 57.185 55.803 -0.042 0.000 0.936 16 Q CB 0.420 29.157 28.738 -0.001 0.000 1.092 16 Q HN 1.007 nan 8.270 nan 0.000 0.535 17 T N -3.437 111.106 114.554 -0.019 0.000 2.831 17 T HA 0.680 5.030 4.350 0.000 0.000 0.287 17 T C 0.369 175.072 174.700 0.006 0.000 1.070 17 T CA -0.538 61.540 62.100 -0.036 0.000 1.010 17 T CB 1.529 70.334 68.868 -0.104 0.000 1.264 17 T HN 0.064 nan 8.240 nan 0.000 0.532 18 G N 0.066 108.872 108.800 0.011 0.000 2.353 18 G HA2 0.406 4.366 3.960 0.000 0.000 0.239 18 G HA3 0.406 4.366 3.960 0.000 0.000 0.239 18 G C -0.052 174.914 174.900 0.109 0.000 1.295 18 G CA 0.113 45.242 45.100 0.047 0.000 0.884 18 G HN 0.928 nan 8.290 nan 0.000 0.537 19 D N -0.138 120.328 120.400 0.110 0.000 3.077 19 D HA -0.140 4.501 4.640 0.000 0.000 0.212 19 D C 0.580 177.014 176.300 0.223 0.000 1.125 19 D CA 1.585 55.663 54.000 0.129 0.000 0.970 19 D CB -0.957 39.914 40.800 0.118 0.000 1.110 19 D HN 0.730 nan 8.370 nan 0.000 0.419 20 E N -0.137 120.210 120.200 0.244 0.000 2.313 20 E HA 0.445 4.795 4.350 0.000 0.000 0.272 20 E C 0.517 177.304 176.600 0.311 0.000 1.038 20 E CA -0.588 56.019 56.400 0.346 0.000 0.863 20 E CB 1.160 31.069 29.700 0.349 0.000 1.060 20 E HN 0.180 nan 8.360 nan 0.000 0.402 21 L N 1.783 123.247 121.223 0.403 0.000 2.371 21 L HA 0.227 4.568 4.340 0.000 0.000 0.272 21 L C 0.373 177.489 176.870 0.410 0.000 1.124 21 L CA -0.269 54.801 54.840 0.384 0.000 0.816 21 L CB 1.014 43.338 42.059 0.443 0.000 1.129 21 L HN 0.471 nan 8.230 nan 0.000 0.448 22 T N 3.230 117.932 114.554 0.246 0.000 2.837 22 T HA 0.630 4.980 4.350 0.000 0.000 0.285 22 T C -0.547 174.285 174.700 0.220 0.000 0.984 22 T CA -0.147 62.003 62.100 0.084 0.000 1.049 22 T CB 0.570 69.445 68.868 0.011 0.000 0.947 22 T HN 0.392 nan 8.240 nan 0.000 0.472 23 F N -0.178 119.878 119.950 0.176 0.000 2.711 23 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 23 F C -0.961 174.929 175.800 0.151 0.000 1.141 23 F CA -1.521 56.569 58.000 0.150 0.000 0.941 23 F CB 1.347 40.442 39.000 0.159 0.000 1.349 23 F HN 0.187 nan 8.300 nan 0.000 0.464 24 K N 0.442 121.074 120.400 0.387 0.000 2.267 24 K HA 0.260 4.580 4.320 0.000 0.000 0.246 24 K C -0.961 175.826 176.600 0.313 0.000 0.954 24 K CA -1.061 55.385 56.287 0.264 0.000 0.824 24 K CB 2.276 34.867 32.500 0.153 0.000 1.167 24 K HN 0.832 nan 8.250 nan 0.000 0.431 25 E N 0.383 120.724 120.200 0.235 0.000 2.608 25 E HA -0.131 4.219 4.350 0.000 0.000 0.259 25 E C 0.515 177.171 176.600 0.092 0.000 0.951 25 E CA 1.423 57.910 56.400 0.145 0.000 0.945 25 E CB 0.044 29.795 29.700 0.085 0.000 0.916 25 E HN 0.795 nan 8.360 nan 0.000 0.477 26 G N 4.155 112.985 108.800 0.050 0.000 2.232 26 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 26 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 26 G C -0.017 174.901 174.900 0.029 0.000 0.996 26 G CA 0.061 45.176 45.100 0.025 0.000 0.626 26 G HN 0.662 nan 8.290 nan 0.000 0.509 27 D N 1.598 122.035 120.400 0.062 0.000 2.443 27 D HA 0.409 5.049 4.640 0.000 0.000 0.239 27 D C 0.388 176.677 176.300 -0.018 0.000 1.136 27 D CA 0.875 54.902 54.000 0.045 0.000 0.879 27 D CB 0.905 41.768 40.800 0.105 0.000 1.195 27 D HN 0.116 nan 8.370 nan 0.000 0.443 28 T N 3.163 117.705 114.554 -0.019 0.000 2.767 28 T HA 0.457 4.807 4.350 0.000 0.000 0.288 28 T C 0.480 175.145 174.700 -0.058 0.000 0.963 28 T CA -0.372 61.703 62.100 -0.043 0.000 1.019 28 T CB 0.490 69.342 68.868 -0.027 0.000 0.923 28 T HN 0.158 nan 8.240 nan 0.000 0.468 29 I N 3.502 124.015 120.570 -0.095 0.000 2.474 29 I HA 0.457 4.627 4.170 0.000 0.000 0.294 29 I C -0.172 175.879 176.117 -0.111 0.000 1.005 29 I CA -0.976 60.258 61.300 -0.109 0.000 1.113 29 I CB 1.911 39.803 38.000 -0.180 0.000 1.289 29 I HN 0.463 nan 8.210 nan 0.000 0.436 30 I N 6.068 126.549 120.570 -0.147 0.000 2.325 30 I HA 0.197 4.367 4.170 0.000 0.000 0.291 30 I C -0.356 175.562 176.117 -0.331 0.000 1.019 30 I CA -0.595 60.562 61.300 -0.238 0.000 1.302 30 I CB 1.238 39.056 38.000 -0.303 0.000 1.401 30 I HN 0.183 nan 8.210 nan 0.000 0.485 31 V N 7.053 126.822 119.914 -0.242 0.000 2.334 31 V HA 0.116 4.236 4.120 0.000 0.000 0.267 31 V C 1.019 176.972 176.094 -0.234 0.000 1.040 31 V CA -0.383 61.808 62.300 -0.182 0.000 0.866 31 V CB 0.505 32.282 31.823 -0.077 0.000 1.019 31 V HN 0.683 nan 8.190 nan 0.000 0.468 32 H N 2.526 121.568 119.070 -0.046 0.000 2.363 32 H HA 0.141 4.697 4.556 0.000 0.000 0.301 32 H C 0.361 175.634 175.328 -0.091 0.000 1.074 32 H CA 0.886 56.896 56.048 -0.063 0.000 1.354 32 H CB 0.555 30.284 29.762 -0.054 0.000 1.397 32 H HN 0.519 nan 8.280 nan 0.000 0.516 33 Q N 0.303 120.112 119.800 0.015 0.000 2.345 33 Q HA 0.291 4.631 4.340 0.000 0.000 0.275 33 Q C -0.543 175.317 176.000 -0.233 0.000 1.063 33 Q CA -0.435 55.325 55.803 -0.073 0.000 0.819 33 Q CB 2.515 31.262 28.738 0.015 0.000 1.356 33 Q HN 0.144 nan 8.270 nan 0.000 0.418 34 K N 1.975 122.093 120.400 -0.469 0.000 2.363 34 K HA 0.227 4.547 4.320 0.000 0.000 0.240 34 K C -0.944 175.516 176.600 -0.233 0.000 1.169 34 K CA -0.233 55.443 56.287 -1.017 0.000 1.131 34 K CB 0.141 31.941 32.500 -1.168 0.000 1.771 34 K HN 0.460 nan 8.250 nan 0.000 0.380 35 D N 3.234 123.731 120.400 0.161 0.000 2.399 35 D HA 0.028 4.668 4.640 0.000 0.000 0.241 35 D C -2.064 174.448 176.300 0.352 0.000 1.133 35 D CA -0.898 53.285 54.000 0.306 0.000 0.890 35 D CB 0.319 41.410 40.800 0.485 0.000 1.201 35 D HN 0.209 nan 8.370 nan 0.000 0.432 36 P HA 0.200 nan 4.420 nan 0.000 0.272 36 P C -0.273 177.131 177.300 0.173 0.000 1.223 36 P CA -0.181 63.033 63.100 0.191 0.000 0.784 36 P CB 1.186 32.960 31.700 0.123 0.000 0.923 37 A N 0.992 123.891 122.820 0.132 0.000 3.974 37 A HA 0.144 4.464 4.320 0.000 0.000 0.197 37 A C 1.243 178.891 177.584 0.107 0.000 1.204 37 A CA 0.992 53.084 52.037 0.093 0.000 1.540 37 A CB -2.278 16.753 19.000 0.052 0.000 0.900 37 A HN 1.192 nan 8.150 nan 0.000 0.773 38 G N -3.390 105.430 108.800 0.033 0.000 2.195 38 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 38 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 38 G C -0.195 174.368 174.900 -0.561 0.000 0.984 38 G CA 0.614 45.567 45.100 -0.245 0.000 0.633 38 G HN 1.544 nan 8.290 nan 0.000 0.525 39 W N -0.056 121.152 121.300 -0.154 0.000 2.600 39 W HA 0.766 5.426 4.660 -0.000 0.000 0.325 39 W C -0.549 176.221 176.519 0.418 0.000 1.034 39 W CA -1.307 56.002 57.345 -0.060 0.000 1.226 39 W CB 0.894 30.169 29.460 -0.309 0.000 1.379 39 W HN 0.055 nan 8.180 nan 0.000 0.466 40 W N 1.724 123.307 121.300 0.471 0.000 2.516 40 W HA 0.395 5.055 4.660 0.000 0.000 0.343 40 W C 0.072 176.845 176.519 0.423 0.000 1.094 40 W CA -1.879 55.705 57.345 0.399 0.000 1.250 40 W CB 0.785 30.343 29.460 0.163 0.000 1.308 40 W HN 0.260 nan 8.180 nan 0.000 0.588 41 E N 1.067 121.524 120.200 0.428 0.000 2.129 41 E HA 0.434 4.785 4.350 0.000 0.000 0.283 41 E C 0.483 177.167 176.600 0.139 0.000 1.080 41 E CA 0.019 56.475 56.400 0.093 0.000 0.867 41 E CB 0.609 30.290 29.700 -0.031 0.000 1.056 41 E HN 0.491 nan 8.360 nan 0.000 0.404 42 G N 2.644 111.515 108.800 0.119 0.000 2.685 42 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 42 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 42 G C -1.124 173.805 174.900 0.048 0.000 1.277 42 G CA -0.438 44.690 45.100 0.046 0.000 0.986 42 G HN 0.456 nan 8.290 nan 0.000 0.487 43 E N -1.048 119.132 120.200 -0.032 0.000 2.304 43 E HA 0.549 4.899 4.350 0.000 0.000 0.277 43 E C -2.208 174.400 176.600 0.014 0.000 0.898 43 E CA -0.703 55.719 56.400 0.037 0.000 0.764 43 E CB 2.446 32.221 29.700 0.125 0.000 1.216 43 E HN 0.394 nan 8.360 nan 0.000 0.419 44 L N 4.313 125.568 121.223 0.054 0.000 2.565 44 L HA 0.453 4.793 4.340 0.000 0.000 0.261 44 L C -1.293 175.618 176.870 0.069 0.000 0.932 44 L CA -0.215 54.659 54.840 0.056 0.000 0.878 44 L CB 1.813 43.922 42.059 0.083 0.000 1.333 44 L HN 0.700 nan 8.230 nan 0.000 0.409 45 N N 3.938 122.671 118.700 0.056 0.000 2.727 45 N HA -0.184 4.556 4.740 0.000 0.000 0.249 45 N C 0.927 176.466 175.510 0.049 0.000 1.048 45 N CA 1.730 54.812 53.050 0.053 0.000 0.714 45 N CB -1.227 37.298 38.487 0.064 0.000 0.959 45 N HN 1.451 nan 8.380 nan 0.000 0.544 46 G N -1.259 107.569 108.800 0.046 0.000 2.159 46 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 46 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 46 G C -0.020 174.905 174.900 0.042 0.000 0.977 46 G CA 0.843 45.967 45.100 0.040 0.000 0.652 46 G HN 0.709 nan 8.290 nan 0.000 0.531 47 K N 0.211 120.644 120.400 0.054 0.000 2.345 47 K HA 0.643 4.963 4.320 0.000 0.000 0.255 47 K C 0.171 176.809 176.600 0.062 0.000 0.934 47 K CA -0.987 55.333 56.287 0.054 0.000 0.801 47 K CB 0.944 33.484 32.500 0.067 0.000 1.137 47 K HN 0.187 nan 8.250 nan 0.000 0.424 48 R N 1.688 122.211 120.500 0.039 0.000 2.407 48 R HA 0.589 4.929 4.340 0.000 0.000 0.303 48 R C -0.353 175.937 176.300 -0.016 0.000 0.981 48 R CA -0.558 55.560 56.100 0.030 0.000 0.905 48 R CB 1.843 32.142 30.300 -0.003 0.000 1.099 48 R HN 0.869 nan 8.270 nan 0.000 0.459 49 G N 1.532 110.317 108.800 -0.026 0.000 2.441 49 G HA2 0.226 4.186 3.960 0.000 0.000 0.294 49 G HA3 0.226 4.186 3.960 0.000 0.000 0.294 49 G C -1.876 173.028 174.900 0.007 0.000 1.393 49 G CA -0.989 44.073 45.100 -0.064 0.000 0.796 49 G HN 0.470 nan 8.290 nan 0.000 0.494 50 W N -0.219 121.208 121.300 0.212 0.000 2.218 50 W HA 0.525 5.186 4.660 0.001 0.000 0.326 50 W C 0.099 176.864 176.519 0.410 0.000 1.276 50 W CA -0.435 57.097 57.345 0.312 0.000 1.210 50 W CB 1.610 31.226 29.460 0.259 0.000 1.143 50 W HN 0.218 nan 8.180 nan 0.000 0.563 51 V N 4.846 125.163 119.914 0.672 0.000 2.588 51 V HA 0.339 4.459 4.120 0.000 0.000 0.304 51 V C -2.033 174.045 176.094 -0.027 0.000 1.042 51 V CA -2.452 60.062 62.300 0.356 0.000 0.877 51 V CB 2.048 33.974 31.823 0.172 0.000 0.996 51 V HN 0.279 nan 8.190 nan 0.000 0.425 52 P HA 0.166 nan 4.420 nan 0.000 0.271 52 P C 0.437 177.261 177.300 -0.793 0.000 1.233 52 P CA -0.018 62.258 63.100 -1.374 0.000 0.764 52 P CB 1.316 31.977 31.700 -1.731 0.000 0.825 53 A N 4.763 126.979 122.820 -1.007 0.000 2.019 53 A HA -0.192 4.129 4.320 0.000 0.000 0.219 53 A C 1.642 178.795 177.584 -0.719 0.000 1.164 53 A CA 1.458 52.710 52.037 -1.309 0.000 0.644 53 A CB -1.051 16.730 19.000 -2.032 0.000 0.805 53 A HN 0.634 nan 8.150 nan 0.000 0.449 54 N N -1.740 116.708 118.700 -0.420 0.000 2.461 54 N HA -0.065 4.675 4.740 0.000 0.000 0.188 54 N C 0.516 176.083 175.510 0.096 0.000 1.134 54 N CA 0.589 53.551 53.050 -0.146 0.000 0.878 54 N CB -0.521 37.895 38.487 -0.119 0.000 0.972 54 N HN 0.473 nan 8.380 nan 0.000 0.456 55 Y N 0.566 120.799 120.300 -0.112 0.000 2.457 55 Y HA 0.252 4.802 4.550 -0.000 0.000 0.263 55 Y C 0.932 176.848 175.900 0.027 0.000 1.164 55 Y CA -0.655 57.552 58.100 0.178 0.000 1.274 55 Y CB 0.391 39.014 38.460 0.271 0.000 1.097 55 Y HN 0.031 nan 8.280 nan 0.000 0.523 56 V N -1.642 118.282 119.914 0.017 0.000 2.914 56 V HA 0.623 4.743 4.120 0.000 0.000 0.314 56 V C -0.882 175.196 176.094 -0.027 0.000 1.084 56 V CA -1.111 61.160 62.300 -0.049 0.000 0.963 56 V CB 2.278 34.067 31.823 -0.057 0.000 1.025 56 V HN -0.008 nan 8.190 nan 0.000 0.432 57 Q N 1.065 120.847 119.800 -0.029 0.000 2.337 57 Q HA 0.428 4.768 4.340 0.000 0.000 0.270 57 Q C -1.363 174.645 176.000 0.015 0.000 1.043 57 Q CA -0.642 55.157 55.803 -0.007 0.000 0.794 57 Q CB 1.982 30.692 28.738 -0.048 0.000 1.281 57 Q HN 0.906 nan 8.270 nan 0.000 0.446 58 D N 3.670 124.097 120.400 0.044 0.000 2.458 58 D HA 0.198 4.838 4.640 0.000 0.000 0.243 58 D C 0.010 176.311 176.300 0.001 0.000 1.146 58 D CA 0.605 54.622 54.000 0.028 0.000 0.877 58 D CB 0.402 41.221 40.800 0.032 0.000 1.176 58 D HN 0.506 nan 8.370 nan 0.000 0.461 59 I N 0.000 120.564 120.570 -0.010 0.000 2.984 59 I HA 0.000 4.170 4.170 0.000 0.000 0.288 59 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 59 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494